4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene

C17H24BrClO — CID 107182084

IUPAC4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(Cl)C1CCCCC1(C)C
InChIInChI=1S/C17H24BrClO/c1-4-20-15-9-8-12(18)11-13(15)16(19)14-7-5-6-10-17(14,2)3/h8-9,11,14,16H,4-7,10H2,1-3H3
InChIKeyOAVDMUBGCYQRNQ-UHFFFAOYSA-N
MW359.74 g/mol
LogP6.34
Rot. Bonds4

About 4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene

4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene (PubChem CID 107182084) has the molecular formula C17H24BrClO and a molecular weight of 359.74 g/mol. Its IUPAC name is 4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene.

Molecular Properties

Compound Name4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene
PubChem CID107182084
Molecular FormulaC17H24BrClO
Molecular Weight359.74 g/mol
Exact Mass358.07
IUPAC Name4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(Cl)C1CCCCC1(C)C
InChIInChI=1S/C17H24BrClO/c1-4-20-15-9-8-12(18)11-13(15)16(19)14-7-5-6-10-17(14,2)3/h8-9,11,14,16H,4-7,10H2,1-3H3
InChIKeyOAVDMUBGCYQRNQ-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.74
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene
CID 107182502
4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
CID 62907272
1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene
CID 107182652
(2,2-dimethylcyclohexyl)-(2-ethoxyphenyl)methanol
CID 107192228
(5-bromo-2-ethoxyphenyl)-cyclohexylmethanamine
CID 43311323
(S)-(5-bromo-2-ethoxyphenyl)-cyclopentylmethanamine;hydrochloride
CID 171226092
2-[chloro(cyclopentyl)methyl]-1-ethoxy-4-methylbenzene
CID 63447510
(R)-(5-bromo-2-ethoxyphenyl)-cyclohexylmethanamine;hydrochloride
CID 171206520
4-bromo-2-[bromo(cyclopropyl)methyl]-1-ethoxybenzene
CID 63442485
4-bromo-2-(1-bromo-3-cyclohexylpropyl)-1-ethoxybenzene
CID 63442742
(R)-(5-bromo-2-ethoxyphenyl)-cyclopropylmethanamine;hydrochloride
CID 171206516
(1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol
CID 171268602

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene?
The IUPAC name of 4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene (CID 107182084) is 4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene.
What is the SMILES notation for 4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene?
The canonical SMILES for 4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene is CCOc1ccc(Br)cc1C(Cl)C1CCCCC1(C)C.
What is the InChIKey of 4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene?
The InChIKey is OAVDMUBGCYQRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClO/c1-4-20-15-9-8-12(18)11-13(15)16(19)14-7-5-6-10-17(14,2)3/h8-9,11,14,16H,4-7,10H2,1-3H3.
What are the key properties of 4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene?
4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene has a molecular weight of 359.74 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene is sourced from PubChem (CID 107182084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).